MMsINC Database Search


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MMsINC code: MMs02372462

Type: Neutral
Formula: C₁₅H₂₀N₆O

SMILES:

OCC1CCC(n2c3nc(nc(NC4CC4)c3nc2)N)C=C1

InChI:

InChI=1/C15H20N6O/c16-15-19-13(18-10-3-4-10)12-14(20-15)21(8-17-12)11-5-1-9(7-22)2-6-11/h1,5,8-11,22H,2-4,6-7H2,(H3,16,18,19,20)/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7893 kcal/mol

Physical Properties
Molecular Weight: 300.366 g/mol	logS: -2.96081	SlogP: 1.5779	Reactive groups: 0

Topological Properties
Globularity: 0.057191	Sterimol/B1: 3.49913	Sterimol/B2: 3.73253	Sterimol/B3: 3.78026
Sterimol/B4: 6.49489	Sterimol/L: 16.0203

Surface and Volume Properties
Accessible surface: 554.538	Positive charged surface: 421.008	Negative charged surface: 133.529	Volume: 289.125
Hydrophobic surface: 297.572	Hydrophilic surface: 256.966

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.